Structure of PDB 1z9h Chain A Binding Site BS01

Receptor Information

>1z9h Chain A (length=274) Species: 9541 (Macaca fascicularis)

LQLTLYQYKTCPFCSKVRAFLDFHALPYQVVEVNPVLRAEIKFSSYRKVP
ILVAQEGESSQQLNDSSVIISALKTYLVSGQPLEEIITYYPAMKAVNDQG
KEVTEFGNKYWLMLNEKEAQQVYSGKEARTEEMKWRQWADDWLVHLISPN
VYRTPTEALASFDYIVREGKFGAVEGAVAKYMGAAAMYLISKRLKSRHRL
QDNVREDLYEAADKWVAAVGKDRPFMGGQKPNLADLAVYGVLRVMEGLDA
FDDLMQHTHIQPWYLRVERAITEA

Ligand information

• Ligand ID: IMN
• InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
  ACDLabs 10.04: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
  OpenEye OEToolkits 1.5.0: Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
• Formula: C19 H16 Cl N O4
• Name: INDOMETHACIN
• ChEMBL: CHEMBL6
• DrugBank: DB00328
• ZINC: ZINC000000601283
• PDB chain: 1z9h Chain A Residue 379

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1z9h Crystal Structure and Possible Catalytic Mechanism of Microsomal Prostaglandin E Synthase Type 2 (mPGES-2).
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): T109 C110 P111 F112 P134 I246 Y251 S260 Y263 V343
• Binding residue (residue number reindexed from 1): T10 C11 P12 F13 P35 I147 Y152 S161 Y164 V244
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.00,IC50=1mM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y107 C110 F112 C113
• Catalytic site (residue number reindexed from 1): Y8 C11 F13 C14
• Enzyme Commision number: 5.3.99.3: prostaglandin-E synthase.

Gene Ontology

Molecular Function

• GO:0050220 prostaglandin-E synthase activity

External links

• PDB: RCSB:1z9h, PDBe:1z9h, PDBj:1z9h
• PDBsum: 1z9h
• PubMed: 15854652
• UniProt: Q9N0A4|PGES2_MACFA Prostaglandin E synthase 2 (Gene Name=PTGES2)